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	hartrees
Energy at 0K	-225.787990
Energy at 298.15K	-225.794004
HF Energy	-224.895032
Nuclear repulsion energy	163.560774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3558	70.39
2	A'	3311	3164	1.30
3	A'	3283	3137	0.24
4	A'	3281	3135	4.66
5	A'	1592	1521	11.92
6	A'	1541	1472	18.10
7	A'	1472	1407	19.21
8	A'	1391	1329	6.92
9	A'	1305	1247	0.50
10	A'	1170	1118	7.28
11	A'	1162	1110	1.70
12	A'	1112	1063	11.34
13	A'	1090	1041	40.05
14	A'	950	908	1.50
15	A'	914	873	6.94
16	A"	895	855	1.79
17	A"	862	824	29.14
18	A"	756	722	42.82
19	A"	686	655	6.03
20	A"	649	621	8.37
21	A"	501	479	92.74

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.084	0.281
C3	1.117	0.296
N4	-0.746	-0.982
C5	0.636	-0.982
H6	-0.012	2.107
H7	-2.091	0.662
H8	2.114	0.695
H9	1.196	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3616	1.3789	2.2160	2.1822	1.0016	2.1380	2.1537	3.2350
C2	1.3616		2.2008	1.3070	2.1339	2.1172	1.0771	3.2250	3.1556
C3	1.3789	2.2008		2.2590	1.3663	2.1334	3.2291	1.0743	2.1984
N4	2.2160	1.3070	2.2590		1.3817	3.1743	2.1239	3.3156	2.1486
C5	2.1822	2.1339	1.3663	1.3817		3.1563	3.1846	2.2363	1.0756
H6	1.0016	2.1172	2.1334	3.1743	3.1563		2.5323	2.5521	4.1854
H7	2.1380	1.0771	3.2291	2.1239	3.1846	2.5323		4.2060	4.1682
H8	2.1537	3.2250	1.0743	3.3156	2.2363	2.5521	4.2060		2.7535
H9	3.2350	3.1556	2.1984	2.1486	1.0756	4.1854	4.1682	2.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.262	N1	C2	H7	122.054
N1	C3	C5	105.297	N1	C3	H8	122.289
C2	N1	C3	106.841	C2	N1	H6	126.566
C2	N4	C5	105.022	C3	N1	H6	126.593
C3	C5	N4	110.578	C3	C5	H9	127.991
N4	C2	H7	125.683	N4	C5	H9	121.431
C5	C3	H8	132.414

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: QCISD/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)